2-chloro-3,4-difluoro-1-nitrobenzene

• ChemBase ID: 94246
• Molecular Formular: C6H2ClF2NO2
• Molecular Mass: 193.5353864
• Monoisotopic Mass: 192.97421243
• SMILES: [N+](=O)(c1ccc(c(c1Cl)F)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1Cl)F)F
• InChI: InChI=1S/C6H2ClF2NO2/c7-5-4(10(11)12)2-1-3(8)6(5)9/h1-2H
• InChIKey: MOKXBJZRTOPIFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,4-difluoro-1-nitrobenzene
• IUPAC Traditional name: 2-chloro-3,4-difluoro-1-nitrobenzene
• Synonyms: 2-Chloro-3,4-difluoronitrobenzene; 2-Chloro-3,4,-difluoronitrobenzene 96%

Database IDs

• CAS Number: 169468-83-1
• MDL Number: MFCD06658262
• PubChem SID: 162080901
• PubChem CID: 13239752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8026786
• LogD (pH = 7.4): 2.8026786
• Log P: 2.8026786
• Molar Refractivity: 37.6161 cm^3
• Polarizability: 13.928267 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%